Journal Article

PreJuSER-16690

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png GW calculations including spin-orbit coupling: Application to Hg chalcogenides

Sakuma, R. ; Friedrich, C.FZJ* ; Miyake, T. ; Blügel, S.FZJ* ; Aryasetiawan, F.

2011
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10918  doi:10.1103/PhysRevB.84.085144

Abstract: We present self-energy calculations for Hg chalcogenides (HgX, X = S, Se, and Te) with inverted band structures using an explicit spin-dependent formulation of the GW approximation. Spin-orbit coupling is fully taken into account in calculating the single-particle Green function G and the screened interaction W. We have found, apart from an upward shift of the occupied conductionlike Gamma(6) state by about 0.7 eV, an enhancement of spin-orbit splitting by about 0.1 eV, in good agreement with experiment. This renormalization originates mainly from spin-orbit induced changes in G rather than W, which is affected only little by spin-orbit coupling.

Keyword(s): J

Note: Fruitful discussions with G. Bihlmayer are gratefully acknowledged. This work was supported by "Materials Design through Computics: Complex Correlation and Non-Equilibrium Dynamics,' A Grant in Aid for Scientific Research on Innovative Areas, and the Global Center-of-Excellence program (G-03) of MEXT Japan. We further acknowledge financial support from the Deutsche Forschungsgemeinschaft through the Priority Program 1145. Part of the calculations were performed at the Supercomputer Center of ISSP, Japan.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
4. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

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